ANALYTICONDISCOVERY-ZINC03838893

MMsINC code: MMs00026266

• Type: Neutral
• Formula: C₂₄H₃₅N₅O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C24H35N5O4S/c1-34-15-21(30)29-14-18(27-24(33)26-17-10-6-3-7-11-17)13-20(29)23(32)28-19(22(25)31)12-16-8-4-2-5-9-16/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3,(H2,25,31)(H,28,32)(H2,26,27,33)/t18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=81.1163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.641 g/mol
• logS: -4.76504
• SlogP: 1.16357
• Reactive groups: 1

Topological Properties

• Globularity: 0.0478458
• Sterimol/B1: 2.48556
• Sterimol/B2: 3.2765
• Sterimol/B3: 4.2676
• Sterimol/B4: 14.37
• Sterimol/L: 19.7414

Surface and Volume Properties

• Accessible surface: 822.824
• Positive charged surface: 559.213
• Negative charged surface: 263.611
• Volume: 469
• Hydrophobic surface: 593.946
• Hydrophilic surface: 228.878

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0